The CASINO forum

It seems that I forgot to change the valence charge of C atom from 6 to 4 (my script molden2qmc does not perform it), but despite this the presence of c_pp.data and h_pp.data files initiated casino to perform calculations with a pseudopotential. Energy obtained agrees with that from ORCA with same p...

Hi, Matthew. So ok, I performed calculations of atomic forces in methane with VMC method and using PP, and got a file vmc.hist with 172 colums. plot_hist tells me that: O-----------O | PLOT_HIST | O-----------O PLOT DATA FROM VMC.HIST ====================== Column label not recognised. Label is: FOR...

Hi, Mike.

In the case of UHF calculation is not clear in what order should be placed in gwfn.data alpha and beta orbitals.
The first all alpha, then all beta orbitals or all orbitals in order of increasing energy or another way?

with respect, Vladimir.

Hi, Kevin. I've got the following cartesian->spherical transformations for Turbomole: https://github.com/Konjkov/molden2qmc/blob/master/molden2qmc.py#L682 and slightly different for Cfour: https://github.com/Konjkov/molden2qmc/blob/master/molden2qmc.py#L802 Like you said cartesians within a shell ar...

Hi, all. My roadmap for molden2qmc development were to implement one external code, as standard for comparison with another. Orca Implementation is now such a standard. Further I can using molden2qmc functionality to compare MO-coefficients from two different external programs (both calculated the s...

Hi Vladimir, OK - to me it sounds that from the CASINO perspective the best way to fix this is as follows: (1) Make sure that the CASINO documentation (manual plus the stuff on the website) is absolutely clear about the need to recompile Cfour - having added in the modified reorderedf.f routine - b...

There is something strange in MOLDEN file generated in version 2.0 CFOUR. As mentioned in the http://people.smu.edu/wzou/program/ CFOUR has brocken reorderdf.F procedure. When g-orbitals present in molecule, all d,f-oribital, except of first atom has wrong order: (xx, xy, xz, yy, yz, zz) instead of ...

Hi Vladimir, Mike is right that Tom Poole, Peter Haynes, James Spencer and I tried algorithmically differentiating a small QMC code written by Tom himself. We did not attempt to differentiate the whole of CASINO for the reasons Mike explained; the work required would have been excessive and it woul...

Hello, Mike, I finally read the manual's "Atomic forces" p.35. Tell me, how difficult to implement second derivatives of energy in CASINO? This would be very helpful in the following situations: 1. Hessians calculation for TS (transition state) search. 2. Calculation of vibrational frequen...

Converter for ORCA molden files is ready for RHF all-electron case. It passed the following tests: d-ane - check if the conversion of d-orbitals valid up to an arbitrary constant. f-ane - check if the conversion of f-orbitals valid up to an arbitrary constant. g-ane - check if the conversion of g-or...